2-(2,3-difluorophenyl)-1-[(1S,6S)-3-(3-pyrazol-1-ylpropyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]ethanone

C20H24F2N4O — CID 138807709

IUPAC2-(2,3-difluorophenyl)-1-[(1S,6S)-3-(3-pyrazol-1-ylpropyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]ethanone
SMILESO=C(Cc1cccc(F)c1F)N1C[C@@H]2CN(CCCn3cccn3)CC[C@@H]21
InChIInChI=1S/C20H24F2N4O/c21-17-5-1-4-15(20(17)22)12-19(27)26-14-16-13-24(11-6-18(16)26)8-3-10-25-9-2-7-23-25/h1-2,4-5,7,9,16,18H,3,6,8,10-14H2/t16-,18-/m0/s1
InChIKeyUAMAIFURPHHCHD-WMZOPIPTSA-N
MW374.44 g/mol
LogP2.33
Rot. Bonds6

About 2-(2,3-difluorophenyl)-1-[(1S,6S)-3-(3-pyrazol-1-ylpropyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]ethanone

2-(2,3-difluorophenyl)-1-[(1S,6S)-3-(3-pyrazol-1-ylpropyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]ethanone (PubChem CID 138807709) has the molecular formula C20H24F2N4O and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-1-[(1S,6S)-3-(3-pyrazol-1-ylpropyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-difluorophenyl)-1-[(1S,6S)-3-(3-pyrazol-1-ylpropyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]ethanone
PubChem CID138807709
Molecular FormulaC20H24F2N4O
Molecular Weight374.44 g/mol
Exact Mass374.19
IUPAC Name2-(2,3-difluorophenyl)-1-[(1S,6S)-3-(3-pyrazol-1-ylpropyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]ethanone
SMILESO=C(Cc1cccc(F)c1F)N1C[C@@H]2CN(CCCn3cccn3)CC[C@@H]21
InChIInChI=1S/C20H24F2N4O/c21-17-5-1-4-15(20(17)22)12-19(27)26-14-16-13-24(11-6-18(16)26)8-3-10-25-9-2-7-23-25/h1-2,4-5,7,9,16,18H,3,6,8,10-14H2/t16-,18-/m0/s1
InChIKeyUAMAIFURPHHCHD-WMZOPIPTSA-N
XLogP2.33
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluorophenyl)-1-[(1S,6S)-3-(3-pyrazol-1-ylpropyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]ethanone?
The IUPAC name of 2-(2,3-difluorophenyl)-1-[(1S,6S)-3-(3-pyrazol-1-ylpropyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]ethanone (CID 138807709) is 2-(2,3-difluorophenyl)-1-[(1S,6S)-3-(3-pyrazol-1-ylpropyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]ethanone.
What is the SMILES notation for 2-(2,3-difluorophenyl)-1-[(1S,6S)-3-(3-pyrazol-1-ylpropyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]ethanone?
The canonical SMILES for 2-(2,3-difluorophenyl)-1-[(1S,6S)-3-(3-pyrazol-1-ylpropyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]ethanone is O=C(Cc1cccc(F)c1F)N1C[C@@H]2CN(CCCn3cccn3)CC[C@@H]21.
What is the InChIKey of 2-(2,3-difluorophenyl)-1-[(1S,6S)-3-(3-pyrazol-1-ylpropyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]ethanone?
The InChIKey is UAMAIFURPHHCHD-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H24F2N4O/c21-17-5-1-4-15(20(17)22)12-19(27)26-14-16-13-24(11-6-18(16)26)8-3-10-25-9-2-7-23-25/h1-2,4-5,7,9,16,18H,3,6,8,10-14H2/t16-,18-/m0/s1.
What are the key properties of 2-(2,3-difluorophenyl)-1-[(1S,6S)-3-(3-pyrazol-1-ylpropyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]ethanone?
2-(2,3-difluorophenyl)-1-[(1S,6S)-3-(3-pyrazol-1-ylpropyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]ethanone has a molecular weight of 374.44 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluorophenyl)-1-[(1S,6S)-3-(3-pyrazol-1-ylpropyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]ethanone is sourced from PubChem (CID 138807709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).